April 21, 2021 Software Open Access

Michael F. Herbst; Antoine Levitt; gkemlin; ssirajdine; Deeptendu Santra; Eric Berquist; Gaurav Wasnik; Louis Ponet; Niklas Schmitz; tzsuzsi

MARC21 XML Export

<?xml version='1.0' encoding='UTF-8'?>
<record xmlns="http://www.loc.gov/MARC21/slim">
  <leader>00000nmm##2200000uu#4500</leader>
  <controlfield tag="005">20230331203720.0</controlfield>
  <controlfield tag="001">4707620</controlfield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Antoine Levitt</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">gkemlin</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">ssirajdine</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Deeptendu Santra</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="u">Q-Chem</subfield>
    <subfield code="a">Eric Berquist</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Gaurav Wasnik</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Louis Ponet</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">Niklas Schmitz</subfield>
  </datafield>
  <datafield tag="700" ind1=" " ind2=" ">
    <subfield code="a">tzsuzsi</subfield>
  </datafield>
  <datafield tag="856" ind1="4" ind2=" ">
    <subfield code="s">567409</subfield>
    <subfield code="z">md5:4e26d76bb0462bfdda081e5c0e32cd02</subfield>
    <subfield code="u">https://zenodo.org/record/4707620/files/JuliaMolSim/DFTK.jl-v0.2.8.zip</subfield>
  </datafield>
  <datafield tag="542" ind1=" " ind2=" ">
    <subfield code="l">open</subfield>
  </datafield>
  <datafield tag="260" ind1=" " ind2=" ">
    <subfield code="c">2021-04-21</subfield>
  </datafield>
  <datafield tag="909" ind1="C" ind2="O">
    <subfield code="p">software</subfield>
    <subfield code="o">oai:zenodo.org:4707620</subfield>
  </datafield>
  <datafield tag="100" ind1=" " ind2=" ">
    <subfield code="u">@ACoM-Computational-Mathematics, RWTH Aachen University</subfield>
    <subfield code="a">Michael F. Herbst</subfield>
  </datafield>
  <datafield tag="245" ind1=" " ind2=" ">
    <subfield code="a">JuliaMolSim/DFTK.jl: v0.2.8</subfield>
  </datafield>
  <datafield tag="540" ind1=" " ind2=" ">
    <subfield code="a">Other (Open)</subfield>
  </datafield>
  <datafield tag="650" ind1="1" ind2="7">
    <subfield code="a">cc-by</subfield>
    <subfield code="2">opendefinition.org</subfield>
  </datafield>
  <datafield tag="520" ind1=" " ind2=" ">
    <subfield code="a">DFTK v0.2.8
&lt;p&gt;&lt;a href="https://github.com/JuliaMolSim/DFTK.jl/compare/v0.2.7...v0.2.8"&gt;Diff since v0.2.7&lt;/a&gt;&lt;/p&gt;
&lt;p&gt;&lt;strong&gt;Closed issues:&lt;/strong&gt;&lt;/p&gt;
&lt;ul&gt;
&lt;li&gt;Energy Calculation Discrepency Between Primitive Cell and Conventional Cell (#421)&lt;/li&gt;
&lt;/ul&gt;
&lt;p&gt;&lt;strong&gt;Merged pull requests:&lt;/strong&gt;&lt;/p&gt;
&lt;ul&gt;
&lt;li&gt;CompatHelper: bump compat for "MPI" to "0.17" (#420) (@github-actions[bot])&lt;/li&gt;
&lt;li&gt;Add a nice introductory DFT reference article (#422) (@mfherbst)&lt;/li&gt;
&lt;li&gt;Documentation for supported input and output formats (#423) (@mfherbst)&lt;/li&gt;
&lt;li&gt;Collinear spin GGA kernel (#424) (@mfherbst)&lt;/li&gt;
&lt;/ul&gt;</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="n">url</subfield>
    <subfield code="i">isSupplementTo</subfield>
    <subfield code="a">https://github.com/JuliaMolSim/DFTK.jl/tree/v0.2.8</subfield>
  </datafield>
  <datafield tag="773" ind1=" " ind2=" ">
    <subfield code="n">doi</subfield>
    <subfield code="i">isVersionOf</subfield>
    <subfield code="a">10.5281/zenodo.3541724</subfield>
  </datafield>
  <datafield tag="024" ind1=" " ind2=" ">
    <subfield code="a">10.5281/zenodo.4707620</subfield>
    <subfield code="2">doi</subfield>
  </datafield>
  <datafield tag="980" ind1=" " ind2=" ">
    <subfield code="a">software</subfield>
  </datafield>
</record>